3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C14H25N3O2S — CID 79625049

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C14H25N3O2S/c1-12(2)16-14(11-15)5-3-4-13(10-14)17-6-8-20(18,19)9-7-17/h12-13,16H,3-10H2,1-2H3
InChIKeyOYHAYZVHZYUONU-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.92
Rot. Bonds3

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79625049) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79625049
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C14H25N3O2S/c1-12(2)16-14(11-15)5-3-4-13(10-14)17-6-8-20(18,19)9-7-17/h12-13,16H,3-10H2,1-2H3
InChIKeyOYHAYZVHZYUONU-UHFFFAOYSA-N
XLogP0.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile with MolForge

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626005
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626551
1-(propan-2-ylamino)-3-(4-propan-2-ylazepan-1-yl)cyclopentane-1-carbonitrile
CID 79638672
[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79656613
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
1-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 79639775
1-(cyclopropylamino)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79626679
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
[3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(methylamino)cyclohexyl]methanol
CID 79640301
1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625510
4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
CID 22972927
3-[4-(methoxymethyl)piperidin-1-yl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639786

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79625049) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(N2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is OYHAYZVHZYUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-12(2)16-14(11-15)5-3-4-13(10-14)17-6-8-20(18,19)9-7-17/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 299.44 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).